============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 25 0.840 38.368 -2.506 4.787 -99.200 -91.000 TYR 29 0.840 31.040 2.243 14.437 -99.200 -91.000 PHE 32 1.000 29.802 -6.773 8.728 -99.200 -91.000 PHE 34 1.000 28.436 -7.064 1.118 -99.200 -91.000 TRP 35 1.040 35.688 -7.448 -4.605 -99.200 -91.000 TRP6 35 1.020 36.751 -5.915 -6.059 -99.200 -91.000 TYR 36 0.840 26.830 -4.998 -5.840 -99.200 -91.000 HIS 39 0.900 30.255 -9.587 -17.403 -99.200 -91.000 PHE 51 1.000 28.099 -10.743 5.417 -99.200 -91.000 HIS 59 0.900 31.216 -14.992 -9.540 -99.200 -91.000 PHE 62 1.000 36.363 -12.991 -11.282 -99.200 -91.000 HIS 63 0.900 40.156 -16.927 -4.800 -99.200 -91.000 HIS 67 0.900 44.361 -11.240 4.224 -99.200 -91.000 PHE 73 1.000 36.095 -8.625 0.081 -99.200 -91.000 HIS 74 0.900 44.152 -6.481 -1.993 -99.200 -91.000 TYR 88 0.840 35.401 -7.832 -12.588 -99.200 -91.000 TYR 89 0.840 31.293 0.176 -10.063 -99.200 -91.000 PHE 93 1.000 24.937 -3.054 4.238 -99.200 -91.000 PHE 99 1.000 17.622 3.740 6.101 -99.200 -91.000 PHE 104 1.000 28.088 0.061 -5.279 -99.200 -91.000 TYR 124 0.840 45.147 -7.294 -45.114 -99.200 -91.000 PHE 139 1.000 48.953 -3.875 -36.890 -99.200 -91.000 PHE 142 1.000 46.896 -5.936 -33.720 -99.200 -91.000 PHE 157 1.000 39.763 11.957 -36.465 -99.200 -91.000 TRP 179 1.040 38.384 7.897 -39.423 -99.200 -91.000 TRP6 179 1.020 38.112 6.360 -37.647 -99.200 -91.000 PHE 185 1.000 44.197 7.743 -45.894 -99.200 -91.000 PHE 191 1.000 46.830 0.785 -38.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uweE1 MET 0 HA -0.01 -0.02 0.14 -0.75 4.52 3.87 2uweE1 MET 0 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 2uweE1 MET 0 HB3 -0.02 -0.02 -0.07 -0.04 2.03 1.87 2uweE1 MET 0 HG2 -0.01 0.00 0.01 -0.04 2.63 2.59 2uweE1 MET 0 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 2uweE1 MET 0 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.04 2uweE1 ASP 1 H -0.00 0.23 -0.02 -0.55 8.40 8.07 2uweE1 ASP 1 HA 0.01 0.35 0.64 -0.75 4.63 4.88 2uweE1 ASP 1 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 2uweE1 ASP 1 HB3 -0.00 -0.00 0.10 -0.04 2.70 2.75 2uweE1 SER 2 H 0.04 0.29 0.21 -0.55 8.46 8.45 2uweE1 SER 2 HA 0.02 0.19 0.89 -0.75 4.49 4.84 2uweE1 SER 2 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 2uweE1 SER 2 HB3 0.02 0.07 -0.19 -0.04 3.93 3.78 2uweE1 VAL 3 H 0.04 0.26 0.15 -0.55 8.24 8.14 2uweE1 VAL 3 HA 0.08 0.27 0.97 -0.75 4.13 4.70 2uweE1 VAL 3 HB 0.03 0.02 -0.10 -0.04 2.12 2.02 2uweE1 VAL 3 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 2uweE1 VAL 3 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 2uweE1 THR 4 H 0.07 0.84 0.29 -0.55 8.28 8.94 2uweE1 THR 4 HA 0.05 0.11 0.96 -0.75 4.39 4.76 2uweE1 THR 4 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 2uweE1 THR 4 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 2uweE1 GLN 5 H 0.06 0.15 0.16 -0.55 8.47 8.29 2uweE1 GLN 5 HA 0.13 0.37 1.02 -0.75 4.36 5.12 2uweE1 GLN 5 HB2 0.07 -0.11 0.03 -0.04 2.15 2.11 2uweE1 GLN 5 HB3 0.13 0.13 0.02 -0.04 2.02 2.26 2uweE1 GLN 5 HG2 0.06 0.16 0.07 -0.04 2.40 2.65 2uweE1 GLN 5 HG3 0.03 -0.07 -0.11 -0.04 2.39 2.19 2uweE1 GLN 5 HE21 0.19 0.47 0.29 -0.04 6.97 7.88 2uweE1 GLN 5 HE22 0.31 0.11 0.02 -0.04 7.69 8.09 2uweE1 THR 6 H 0.12 0.30 0.19 -0.55 8.28 8.35 2uweE1 THR 6 HA 0.04 -0.01 0.48 -0.75 4.39 4.14 2uweE1 THR 6 HB 0.06 0.01 0.08 -0.04 4.32 4.43 2uweE1 THR 6 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 2uweE1 GLU 7 H 0.03 0.06 0.19 -0.55 8.60 8.33 2uweE1 GLU 7 HA 0.03 0.09 0.48 -0.75 4.29 4.13 2uweE1 GLU 7 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 2uweE1 GLU 7 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 2uweE1 GLU 7 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2uweE1 GLU 7 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2uweE1 GLY 8 H 0.02 0.17 0.24 -0.55 8.43 8.31 2uweE1 GLY 8 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 2uweE1 GLY 8 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 2uweE1 LEU 9 H 0.02 0.13 0.22 -0.55 8.37 8.20 2uweE1 LEU 9 HA 0.02 0.25 0.89 -0.75 4.35 4.76 2uweE1 LEU 9 HB2 0.02 -0.04 0.01 -0.04 1.64 1.60 2uweE1 LEU 9 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 2uweE1 LEU 9 HG 0.03 -0.01 -0.41 -0.04 1.64 1.21 2uweE1 LEU 9 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 2uweE1 LEU 9 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2uweE1 VAL 10 H 0.03 0.79 0.32 -0.55 8.24 8.82 2uweE1 VAL 10 HA 0.01 0.13 0.92 -0.75 4.13 4.44 2uweE1 VAL 10 HB 0.00 0.00 0.12 -0.04 2.12 2.21 2uweE1 VAL 10 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 2uweE1 VAL 10 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2uweE1 THR 11 H 0.01 0.20 0.13 -0.55 8.28 8.07 2uweE1 THR 11 HA 0.02 0.27 0.96 -0.75 4.39 4.89 2uweE1 THR 11 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 2uweE1 THR 11 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 2uweE1 LEU 12 H 0.02 0.66 0.36 -0.55 8.37 8.86 2uweE1 LEU 12 HA 0.00 0.10 0.82 -0.75 4.35 4.52 2uweE1 LEU 12 HB2 -0.01 0.02 -0.42 -0.04 1.64 1.20 2uweE1 LEU 12 HB3 0.00 -0.06 -0.15 -0.04 1.64 1.40 2uweE1 LEU 12 HG -0.01 0.12 -0.26 -0.04 1.64 1.44 2uweE1 LEU 12 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2uweE1 LEU 12 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 2uweE1 THR 13 H -0.00 0.16 0.11 -0.55 8.28 8.00 2uweE1 THR 13 HA 0.00 0.18 0.64 -0.75 4.39 4.46 2uweE1 THR 13 HB -0.00 -0.00 0.02 -0.04 4.32 4.30 2uweE1 THR 13 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.12 2uweE1 GLU 14 H -0.00 0.55 0.21 -0.55 8.60 8.82 2uweE1 GLU 14 HA -0.01 0.05 0.29 -0.75 4.29 3.86 2uweE1 GLU 14 HB2 -0.01 0.03 0.04 -0.04 2.09 2.12 2uweE1 GLU 14 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.85 2uweE1 GLU 14 HG2 -0.01 0.03 0.21 -0.04 2.34 2.53 2uweE1 GLU 14 HG3 -0.01 0.06 0.04 -0.04 2.34 2.38 2uweE1 GLY 15 H -0.02 0.59 0.25 -0.55 8.43 8.70 2uweE1 GLY 15 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.76 2uweE1 GLY 15 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 2uweE1 LEU 16 H -0.02 0.37 -0.14 -0.55 8.37 8.03 2uweE1 LEU 16 HA -0.02 0.20 0.82 -0.75 4.35 4.59 2uweE1 LEU 16 HB2 -0.02 0.09 0.06 -0.04 1.64 1.73 2uweE1 LEU 16 HB3 -0.02 0.07 0.07 -0.04 1.64 1.72 2uweE1 LEU 16 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 2uweE1 LEU 16 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 2uweE1 LEU 16 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2uweE1 PRO 17 HA -0.06 0.11 0.33 -0.51 4.44 4.32 2uweE1 PRO 17 HB2 -0.03 -0.05 -0.02 -0.04 2.28 2.14 2uweE1 PRO 17 HB3 -0.03 0.04 0.15 -0.04 2.02 2.14 2uweE1 PRO 17 HG2 -0.02 -0.04 0.11 -0.04 2.03 2.04 2uweE1 PRO 17 HG3 -0.02 0.13 0.18 -0.04 2.03 2.28 2uweE1 PRO 17 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2uweE1 PRO 17 HD3 -0.02 0.12 0.31 -0.04 3.65 4.01 2uweE1 VAL 18 H -0.09 0.31 0.17 -0.55 8.24 8.08 2uweE1 VAL 18 HA -0.07 0.11 0.61 -0.75 4.13 4.03 2uweE1 VAL 18 HB -0.09 -0.10 -0.06 -0.04 2.12 1.83 2uweE1 VAL 18 HG13 -0.10 0.02 -0.21 -0.04 0.97 0.64 2uweE1 VAL 18 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.72 2uweE1 MET 19 H -0.09 0.17 -0.01 -0.55 8.47 7.99 2uweE1 MET 19 HA -0.12 0.24 0.64 -0.75 4.52 4.53 2uweE1 MET 19 HB2 -0.07 0.08 -0.21 -0.04 2.15 1.91 2uweE1 MET 19 HB3 -0.07 -0.01 0.07 -0.04 2.03 1.99 2uweE1 MET 19 HG2 -0.07 -0.01 -0.06 -0.04 2.63 2.45 2uweE1 MET 19 HG3 -0.11 -0.06 -0.11 -0.04 2.56 2.24 2uweE1 MET 19 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 2uweE1 LEU 20 H -0.20 0.71 0.16 -0.55 8.37 8.50 2uweE1 LEU 20 HA -0.05 0.15 0.98 -0.75 4.35 4.67 2uweE1 LEU 20 HB2 -0.42 -0.06 0.13 -0.04 1.64 1.26 2uweE1 LEU 20 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 2uweE1 LEU 20 HG -0.28 -0.06 -0.18 -0.04 1.64 1.08 2uweE1 LEU 20 HD13 -0.48 0.01 -0.07 -0.04 0.93 0.35 2uweE1 LEU 20 HD23 -0.08 0.05 -0.16 -0.04 0.89 0.66 2uweE1 ASN 21 H 0.02 0.15 0.16 -0.55 8.53 8.31 2uweE1 ASN 21 HA 0.03 0.05 0.42 -0.75 4.76 4.51 2uweE1 ASN 21 HB2 0.01 -0.05 0.08 -0.04 2.88 2.87 2uweE1 ASN 21 HB3 -0.03 0.05 -0.05 -0.04 2.79 2.71 2uweE1 ASN 21 HD21 -0.12 0.05 -0.03 -0.04 7.03 6.89 2uweE1 ASN 21 HD22 -0.06 -0.02 0.00 -0.04 7.74 7.62 2uweE1 CYS 22 H 0.85 0.14 0.08 -0.55 8.50 9.02 2uweE1 CYS 22 HA 0.21 0.34 0.75 -0.75 4.58 5.13 2uweE1 CYS 22 HB2 0.27 -0.01 -0.06 -0.04 2.97 3.13 2uweE1 CYS 22 HB3 0.42 0.08 -0.06 -0.04 2.97 3.37 2uweE1 THR 23 H 0.14 0.55 0.29 -0.55 8.28 8.71 2uweE1 THR 23 HA 0.07 0.40 1.05 -0.75 4.39 5.16 2uweE1 THR 23 HB -0.06 0.14 0.21 -0.04 4.32 4.57 2uweE1 THR 23 HG23 0.12 -0.03 -0.09 -0.04 1.22 1.18 2uweE1 TYR 24 H -0.36 0.50 0.30 -0.55 8.29 8.17 2uweE1 TYR 24 HA -0.00 0.13 0.85 -0.75 4.56 4.77 2uweE1 TYR 24 HB2 -0.04 0.10 0.01 -0.04 3.06 3.09 2uweE1 TYR 24 HB3 -0.03 -0.04 -0.26 -0.04 2.98 2.61 2uweE1 TYR 24 HD2 -0.03 -0.03 -0.46 -0.04 7.15 6.59 2uweE1 TYR 24 HE2 -0.06 0.03 -0.30 -0.04 6.85 6.48 2uweE1 GLN 25 H 0.12 0.45 0.23 -0.55 8.47 8.72 2uweE1 GLN 25 HA 0.01 0.17 0.75 -0.75 4.36 4.53 2uweE1 GLN 25 HB2 0.02 -0.15 0.02 -0.04 2.15 2.00 2uweE1 GLN 25 HB3 0.00 0.12 -0.05 -0.04 2.02 2.05 2uweE1 GLN 25 HG2 -0.03 0.07 -0.01 -0.04 2.40 2.39 2uweE1 GLN 25 HG3 -0.01 -0.06 -0.32 -0.04 2.39 1.96 2uweE1 GLN 25 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 2uweE1 GLN 25 HE22 0.01 -0.08 -0.14 -0.04 7.69 7.44 2uweE1 SER 26 H 0.08 0.29 0.08 -0.55 8.46 8.36 2uweE1 SER 26 HA 0.01 0.07 0.93 -0.75 4.49 4.75 2uweE1 SER 26 HB2 0.09 -0.05 -0.21 -0.04 3.95 3.74 2uweE1 SER 26 HB3 0.10 0.07 0.01 -0.04 3.93 4.07 2uweE1 THR 27 H -0.09 0.10 0.14 -0.55 8.28 7.88 2uweE1 THR 27 HA -0.21 0.12 0.54 -0.75 4.39 4.07 2uweE1 THR 27 HB -0.59 -0.10 0.09 -0.04 4.32 3.68 2uweE1 THR 27 HG23 -0.62 -0.00 -0.02 -0.04 1.22 0.54 2uweE1 TYR 28 H -0.06 -0.00 -0.04 -0.55 8.29 7.64 2uweE1 TYR 28 HA -0.02 0.24 0.81 -0.75 4.56 4.83 2uweE1 TYR 28 HB2 -0.00 -0.01 0.00 -0.04 3.06 3.00 2uweE1 TYR 28 HB3 0.00 -0.03 0.13 -0.04 2.98 3.04 2uweE1 TYR 28 HD2 -0.00 -0.01 -0.00 -0.04 7.15 7.09 2uweE1 TYR 28 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2uweE1 SER 29 H 0.11 0.07 0.09 -0.55 8.46 8.19 2uweE1 SER 29 HA -0.10 0.10 0.37 -0.75 4.49 4.10 2uweE1 SER 29 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2uweE1 SER 29 HB3 -0.09 -0.03 0.11 -0.04 3.93 3.88 2uweE1 PRO 30 HA -0.32 0.02 0.32 -0.51 4.44 3.95 2uweE1 PRO 30 HB2 -0.68 -0.01 -0.14 -0.04 2.28 1.41 2uweE1 PRO 30 HB3 -0.40 0.03 0.01 -0.04 2.02 1.63 2uweE1 PRO 30 HG2 -0.26 0.01 0.04 -0.04 2.03 1.78 2uweE1 PRO 30 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 2uweE1 PRO 30 HD2 -0.19 0.03 0.18 -0.04 3.68 3.66 2uweE1 PRO 30 HD3 -0.08 0.22 0.16 -0.04 3.65 3.91 2uweE1 PHE 31 H -0.19 0.21 0.14 -0.55 8.34 7.94 2uweE1 PHE 31 HA -0.51 0.13 0.63 -0.75 4.62 4.12 2uweE1 PHE 31 HB2 0.12 0.01 0.18 -0.04 3.15 3.42 2uweE1 PHE 31 HB3 -0.31 -0.03 0.04 -0.04 3.06 2.72 2uweE1 PHE 31 HD2 -0.13 -0.03 -0.01 -0.04 7.28 7.07 2uweE1 PHE 31 HE2 0.15 -0.04 -0.05 -0.04 7.38 7.39 2uweE1 PHE 31 HZ 0.10 -0.06 -0.06 -0.04 7.32 7.27 2uweE1 LEU 32 H -0.86 0.19 0.12 -0.55 8.37 7.28 2uweE1 LEU 32 HA -0.32 0.32 1.23 -0.75 4.35 4.83 2uweE1 LEU 32 HB2 -1.12 -0.01 -0.03 -0.04 1.64 0.43 2uweE1 LEU 32 HB3 -0.41 0.03 -0.01 -0.04 1.64 1.21 2uweE1 LEU 32 HG -0.41 0.03 -0.14 -0.04 1.64 1.09 2uweE1 LEU 32 HD13 -1.03 -0.03 -0.29 -0.04 0.93 -0.47 2uweE1 LEU 32 HD23 -0.19 0.00 -0.25 -0.04 0.89 0.41 2uweE1 PHE 33 H -0.03 0.59 0.38 -0.55 8.34 8.72 2uweE1 PHE 33 HA 0.20 0.24 1.00 -0.75 4.62 5.31 2uweE1 PHE 33 HB2 0.09 -0.06 -0.05 -0.04 3.15 3.08 2uweE1 PHE 33 HB3 0.17 0.05 0.02 -0.04 3.06 3.26 2uweE1 PHE 33 HD2 -0.03 0.05 -0.15 -0.04 7.28 7.11 2uweE1 PHE 33 HE2 0.00 0.02 -0.12 -0.04 7.38 7.24 2uweE1 PHE 33 HZ -0.18 0.02 -0.10 -0.04 7.32 7.02 2uweE1 TRP 34 H 0.52 0.53 0.30 -0.55 7.97 8.77 2uweE1 TRP 34 HA 0.30 0.35 1.18 -0.75 4.62 5.70 2uweE1 TRP 34 HB2 0.08 -0.08 0.10 -0.04 3.23 3.28 2uweE1 TRP 34 HB3 0.07 0.02 -0.06 -0.04 3.23 3.23 2uweE1 TRP 34 HD1 -0.29 -0.01 -0.28 -0.04 7.22 6.60 2uweE1 TRP 34 HE1 -0.57 0.51 -0.14 -0.04 10.20 9.96 2uweE1 TRP 34 HE3 0.17 0.09 -0.26 -0.04 7.59 7.55 2uweE1 TRP 34 HZ2 0.03 0.05 -0.07 -0.04 7.44 7.41 2uweE1 TRP 34 HZ3 0.09 0.03 -0.32 -0.04 7.13 6.89 2uweE1 TRP 34 HH2 0.04 0.01 -0.21 -0.04 7.19 6.99 2uweE1 TYR 35 H 0.59 0.96 0.38 -0.55 8.29 9.67 2uweE1 TYR 35 HA 0.20 0.15 1.04 -0.75 4.56 5.20 2uweE1 TYR 35 HB2 0.43 -0.01 0.03 -0.04 3.06 3.46 2uweE1 TYR 35 HB3 0.21 0.02 -0.09 -0.04 2.98 3.08 2uweE1 TYR 35 HD2 0.15 -0.01 -0.45 -0.04 7.15 6.80 2uweE1 TYR 35 HE2 -0.00 0.02 -0.19 -0.04 6.85 6.64 2uweE1 VAL 36 H 0.08 0.73 0.34 -0.55 8.24 8.84 2uweE1 VAL 36 HA -0.17 0.28 1.11 -0.75 4.13 4.60 2uweE1 VAL 36 HB -0.21 -0.04 -0.15 -0.04 2.12 1.67 2uweE1 VAL 36 HG13 -0.08 0.01 -0.05 -0.04 0.97 0.81 2uweE1 VAL 36 HG23 -0.88 0.00 -0.17 -0.04 0.95 -0.14 2uweE1 GLN 37 H -0.22 0.84 0.30 -0.55 8.47 8.84 2uweE1 GLN 37 HA 0.00 0.21 0.76 -0.75 4.36 4.58 2uweE1 GLN 37 HB2 0.11 -0.08 -0.08 -0.04 2.15 2.06 2uweE1 GLN 37 HB3 0.03 -0.07 0.12 -0.04 2.02 2.05 2uweE1 GLN 37 HG2 0.02 0.22 -0.21 -0.04 2.40 2.40 2uweE1 GLN 37 HG3 0.04 -0.03 -0.30 -0.04 2.39 2.06 2uweE1 GLN 37 HE21 0.02 -0.11 0.01 -0.04 6.97 6.85 2uweE1 GLN 37 HE22 0.02 0.46 0.12 -0.04 7.69 8.25 2uweE1 HIS 38 H 0.11 0.17 -0.00 -0.55 8.41 8.14 2uweE1 HIS 38 HA -0.05 0.11 0.81 -0.75 4.63 4.75 2uweE1 HIS 38 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.23 2uweE1 HIS 38 HB3 -0.00 0.05 0.11 -0.04 3.20 3.30 2uweE1 HIS 38 HD2 -0.04 -0.00 -0.07 -0.04 6.97 6.82 2uweE1 HIS 38 HE1 0.08 0.18 -0.03 -0.04 7.75 7.94 2uweE1 LEU 39 H 0.09 0.18 0.16 -0.55 8.37 8.26 2uweE1 LEU 39 HA 0.03 0.00 0.38 -0.75 4.35 4.01 2uweE1 LEU 39 HB2 0.04 0.04 0.15 -0.04 1.64 1.82 2uweE1 LEU 39 HB3 0.05 0.01 0.12 -0.04 1.64 1.78 2uweE1 LEU 39 HG 0.03 0.01 -0.09 -0.04 1.64 1.55 2uweE1 LEU 39 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2uweE1 LEU 39 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 2uweE1 ASN 40 H 0.03 0.10 0.19 -0.55 8.53 8.30 2uweE1 ASN 40 HA 0.02 0.00 0.34 -0.75 4.76 4.36 2uweE1 ASN 40 HB2 0.02 0.14 -0.01 -0.04 2.88 2.99 2uweE1 ASN 40 HB3 0.02 -0.02 0.20 -0.04 2.79 2.95 2uweE1 ASN 40 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2uweE1 ASN 40 HD22 0.02 0.03 -0.05 -0.04 7.74 7.69 2uweE1 GLU 41 H 0.04 0.34 -0.11 -0.55 8.60 8.32 2uweE1 GLU 41 HA 0.03 0.11 0.78 -0.75 4.29 4.45 2uweE1 GLU 41 HB2 0.09 0.07 -0.17 -0.04 2.09 2.04 2uweE1 GLU 41 HB3 0.06 0.01 0.06 -0.04 1.99 2.08 2uweE1 GLU 41 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2uweE1 GLU 41 HG3 0.03 0.16 -0.39 -0.04 2.34 2.10 2uweE1 ALA 42 H 0.03 0.09 0.13 -0.55 8.40 8.10 2uweE1 ALA 42 HA 0.01 0.13 0.66 -0.75 4.34 4.39 2uweE1 ALA 42 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 2uweE1 PRO 43 HA 0.08 0.26 0.66 -0.51 4.44 4.94 2uweE1 PRO 43 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 2uweE1 PRO 43 HB3 0.06 -0.01 -0.07 -0.04 2.02 1.96 2uweE1 PRO 43 HG2 -0.16 0.01 0.05 -0.04 2.03 1.89 2uweE1 PRO 43 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2uweE1 PRO 43 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 2uweE1 PRO 43 HD3 -0.01 0.18 0.24 -0.04 3.65 4.03 2uweE1 LYS 44 H 0.08 0.67 0.40 -0.55 8.42 9.02 2uweE1 LYS 44 HA 0.06 0.12 0.80 -0.75 4.32 4.55 2uweE1 LYS 44 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 2uweE1 LYS 44 HB3 0.03 0.03 -0.04 -0.04 1.79 1.78 2uweE1 LYS 44 HG2 0.04 0.14 0.15 -0.04 1.46 1.74 2uweE1 LYS 44 HG3 -0.03 0.02 -0.16 -0.04 1.46 1.25 2uweE1 LYS 44 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2uweE1 LYS 44 HD3 0.05 -0.00 0.01 -0.04 1.68 1.69 2uweE1 LYS 44 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.04 2uweE1 LYS 44 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2uweE1 LEU 45 H -0.20 0.12 0.14 -0.55 8.37 7.88 2uweE1 LEU 45 HA -1.06 0.06 0.63 -0.75 4.35 3.24 2uweE1 LEU 45 HB2 -0.55 -0.00 0.06 -0.04 1.64 1.11 2uweE1 LEU 45 HB3 -0.19 -0.01 0.12 -0.04 1.64 1.52 2uweE1 LEU 45 HG -0.06 0.03 -0.39 -0.04 1.64 1.18 2uweE1 LEU 45 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 2uweE1 LEU 45 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 2uweE1 LEU 46 H -0.12 0.63 0.46 -0.55 8.37 8.79 2uweE1 LEU 46 HA -0.20 0.16 0.95 -0.75 4.35 4.50 2uweE1 LEU 46 HB2 -0.10 -0.02 -0.09 -0.04 1.64 1.38 2uweE1 LEU 46 HB3 0.06 0.02 0.04 -0.04 1.64 1.73 2uweE1 LEU 46 HG -0.29 -0.07 -0.16 -0.04 1.64 1.09 2uweE1 LEU 46 HD13 -0.88 0.01 0.00 -0.04 0.93 0.02 2uweE1 LEU 46 HD23 -0.34 -0.00 -0.16 -0.04 0.89 0.35 2uweE1 LEU 47 H 0.21 0.34 0.35 -0.55 8.37 8.72 2uweE1 LEU 47 HA 0.21 0.10 0.65 -0.75 4.35 4.55 2uweE1 LEU 47 HB2 0.24 0.10 0.11 -0.04 1.64 2.05 2uweE1 LEU 47 HB3 0.24 0.03 -0.10 -0.04 1.64 1.76 2uweE1 LEU 47 HG 0.20 -0.09 -0.15 -0.04 1.64 1.56 2uweE1 LEU 47 HD13 0.28 0.03 -0.35 -0.04 0.93 0.86 2uweE1 LEU 47 HD23 0.08 -0.01 -0.41 -0.04 0.89 0.51 2uweE1 LYS 48 H 0.24 0.26 0.24 -0.55 8.42 8.61 2uweE1 LYS 48 HA 0.00 0.19 1.01 -0.75 4.32 4.77 2uweE1 LYS 48 HB2 0.27 0.10 0.06 -0.04 1.87 2.26 2uweE1 LYS 48 HB3 0.12 -0.04 0.10 -0.04 1.79 1.93 2uweE1 LYS 48 HG2 0.60 0.02 -0.13 -0.04 1.46 1.91 2uweE1 LYS 48 HG3 0.30 -0.14 -0.20 -0.04 1.46 1.38 2uweE1 LYS 48 HD2 0.30 0.06 -0.01 -0.04 1.69 2.01 2uweE1 LYS 48 HD3 0.51 0.01 -0.03 -0.04 1.68 2.12 2uweE1 LYS 48 HE2 0.16 -0.01 -0.07 -0.04 2.99 3.03 2uweE1 LYS 48 HE3 0.16 -0.02 -0.08 -0.04 2.99 3.01 2uweE1 SER 49 H -0.88 0.26 0.28 -0.55 8.46 7.58 2uweE1 SER 49 HA -0.04 0.28 0.59 -0.75 4.49 4.56 2uweE1 SER 49 HB2 -0.71 0.03 0.15 -0.04 3.95 3.38 2uweE1 SER 49 HB3 -1.46 0.02 0.13 -0.04 3.93 2.58 2uweE1 PHE 50 H -0.23 -0.12 -0.31 -0.55 8.34 7.13 2uweE1 PHE 50 HA 0.05 0.04 0.25 -0.75 4.62 4.21 2uweE1 PHE 50 HB2 0.05 0.00 -0.05 -0.04 3.15 3.11 2uweE1 PHE 50 HB3 0.05 0.02 -0.01 -0.04 3.06 3.08 2uweE1 PHE 50 HD2 0.12 0.03 -0.01 -0.04 7.28 7.39 2uweE1 PHE 50 HE2 -0.09 0.00 -0.03 -0.04 7.38 7.22 2uweE1 PHE 50 HZ -0.12 -0.01 -0.04 -0.04 7.32 7.11 2uweE1 THR 51 H 0.24 -0.00 -0.46 -0.55 8.28 7.52 2uweE1 THR 51 HA 0.10 -0.12 0.30 -0.75 4.39 3.91 2uweE1 THR 51 HB 0.08 -0.43 1.17 -0.04 4.32 5.10 2uweE1 THR 51 HG23 0.05 -0.29 -0.08 -0.04 1.22 0.86 2uweE1 ASP 52 HA 0.06 0.02 0.25 -0.75 4.63 4.20 2uweE1 ASP 52 HB2 0.04 0.04 0.07 -0.04 2.71 2.82 2uweE1 ASP 52 HB3 0.04 -0.18 0.18 -0.04 2.70 2.70 2uweE1 ASN 53 H 0.03 0.07 0.11 -0.55 8.53 8.19 2uweE1 ASN 53 HA 0.02 0.10 0.26 -0.75 4.76 4.38 2uweE1 ASN 53 HB2 0.02 -0.03 0.12 -0.04 2.88 2.95 2uweE1 ASN 53 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 2uweE1 ASN 53 HD21 0.02 -0.00 0.03 -0.04 7.03 7.03 2uweE1 ASN 53 HD22 0.02 0.06 0.05 -0.04 7.74 7.82 2uweE1 LYS 54 H 0.03 0.27 -0.26 -0.55 8.42 7.91 2uweE1 LYS 54 HA -0.02 0.07 0.45 -0.75 4.32 4.08 2uweE1 LYS 54 HB2 -0.16 -0.07 0.20 -0.04 1.87 1.80 2uweE1 LYS 54 HB3 -0.07 0.26 0.64 -0.04 1.79 2.57 2uweE1 LYS 54 HG2 -0.00 -0.13 -0.26 -0.04 1.46 1.03 2uweE1 LYS 54 HG3 -0.01 -0.06 -0.11 -0.04 1.46 1.25 2uweE1 LYS 54 HD2 -0.14 -0.04 0.01 -0.04 1.69 1.47 2uweE1 LYS 54 HD3 -0.02 0.04 0.09 -0.04 1.68 1.76 2uweE1 LYS 54 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2uweE1 LYS 54 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 2uweE1 ARG 55 H 0.04 -0.05 -0.05 -0.55 8.46 7.86 2uweE1 ARG 55 HA 0.09 -0.01 0.01 -0.75 4.34 3.67 2uweE1 ARG 55 HB2 0.05 -0.04 0.15 -0.04 1.90 2.02 2uweE1 ARG 55 HB3 0.06 0.03 0.19 -0.04 1.80 2.03 2uweE1 ARG 55 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.59 2uweE1 ARG 55 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 2uweE1 ARG 55 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 2uweE1 ARG 55 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2uweE1 PRO 56 HA 0.15 -0.09 -0.01 -0.51 4.44 3.98 2uweE1 PRO 56 HB2 0.08 0.17 0.09 -0.04 2.28 2.58 2uweE1 PRO 56 HB3 0.05 -0.05 0.11 -0.04 2.02 2.09 2uweE1 PRO 56 HG2 0.07 0.06 0.01 -0.04 2.03 2.13 2uweE1 PRO 56 HG3 0.04 -0.03 0.08 -0.04 2.03 2.08 2uweE1 PRO 56 HD2 0.09 0.17 -0.01 -0.04 3.68 3.90 2uweE1 PRO 56 HD3 0.06 -0.06 0.18 -0.04 3.65 3.79 2uweE1 GLU 57 H 0.16 0.07 0.08 -0.55 8.60 8.37 2uweE1 GLU 57 HA 0.13 0.06 -0.00 -0.75 4.29 3.72 2uweE1 GLU 57 HB2 0.17 0.20 0.44 -0.04 2.09 2.86 2uweE1 GLU 57 HB3 0.21 -0.15 0.37 -0.04 1.99 2.37 2uweE1 GLU 57 HG2 0.21 0.12 0.44 -0.04 2.34 3.07 2uweE1 GLU 57 HG3 0.16 0.25 0.19 -0.04 2.34 2.90 2uweE1 HIS 58 H 0.23 0.07 0.23 -0.55 8.41 8.41 2uweE1 HIS 58 HA 0.10 -0.00 0.37 -0.75 4.63 4.34 2uweE1 HIS 58 HB2 0.11 0.94 0.22 -0.04 3.26 4.49 2uweE1 HIS 58 HB3 0.15 -0.09 -0.21 -0.04 3.20 3.00 2uweE1 HIS 58 HD2 0.09 0.03 0.15 -0.04 6.97 7.21 2uweE1 HIS 58 HE1 0.45 0.06 0.10 -0.04 7.75 8.31 2uweE1 GLN 59 H -1.85 0.12 0.12 -0.55 8.47 6.31 2uweE1 GLN 59 HA -0.24 0.12 0.05 -0.75 4.36 3.54 2uweE1 GLN 59 HB2 -1.00 -0.01 0.17 -0.04 2.15 1.26 2uweE1 GLN 59 HB3 -0.22 -0.00 -0.01 -0.04 2.02 1.75 2uweE1 GLN 59 HG2 -0.20 -0.03 -0.13 -0.04 2.40 2.00 2uweE1 GLN 59 HG3 -0.08 0.01 -0.01 -0.04 2.39 2.27 2uweE1 GLN 59 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.83 2uweE1 GLN 59 HE22 -0.08 0.14 -0.17 -0.04 7.69 7.54 2uweE1 GLY 61 H -0.09 0.22 0.16 -0.55 8.43 8.17 2uweE1 GLY 61 HA2 -0.09 -0.01 0.42 -0.51 4.01 3.82 2uweE1 GLY 61 HA3 -0.18 0.07 0.66 -0.51 4.01 4.05 2uweE1 PHE 62 H 0.11 0.37 -0.83 -0.55 8.34 7.43 2uweE1 PHE 62 HA -0.02 0.26 0.62 -0.75 4.62 4.73 2uweE1 PHE 62 HB2 0.40 -0.13 -0.09 -0.04 3.15 3.29 2uweE1 PHE 62 HB3 -0.02 0.00 -0.17 -0.04 3.06 2.83 2uweE1 PHE 62 HD2 0.06 0.08 -0.09 -0.04 7.28 7.29 2uweE1 PHE 62 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 2uweE1 PHE 62 HZ -0.03 0.03 -0.06 -0.04 7.32 7.21 2uweE1 HIS 63 H -0.09 0.72 0.33 -0.55 8.41 8.83 2uweE1 HIS 63 HA 0.06 0.01 0.39 -0.75 4.63 4.33 2uweE1 HIS 63 HB2 0.03 -0.05 -0.02 -0.04 3.26 3.19 2uweE1 HIS 63 HB3 0.02 0.13 -0.19 -0.04 3.20 3.12 2uweE1 HIS 63 HD2 0.01 -0.00 -0.27 -0.04 6.97 6.66 2uweE1 HIS 63 HE1 -0.04 -0.09 -0.20 -0.04 7.75 7.38 2uweE1 ALA 64 H 0.07 0.28 -0.02 -0.55 8.40 8.18 2uweE1 ALA 64 HA -0.22 0.18 0.68 -0.75 4.34 4.22 2uweE1 ALA 64 HB3 -0.63 -0.02 -0.28 -0.04 1.41 0.44 2uweE1 THR 65 H 0.00 0.17 0.05 -0.55 8.28 7.96 2uweE1 THR 65 HA 0.12 0.55 0.84 -0.75 4.39 5.14 2uweE1 THR 65 HB 0.11 -0.07 -0.00 -0.04 4.32 4.31 2uweE1 THR 65 HG23 -0.18 -0.01 -0.22 -0.04 1.22 0.77 2uweE1 LEU 66 H 0.10 0.60 0.30 -0.55 8.37 8.83 2uweE1 LEU 66 HA 0.28 0.27 0.86 -0.75 4.35 5.01 2uweE1 LEU 66 HB2 -0.08 0.04 0.12 -0.04 1.64 1.68 2uweE1 LEU 66 HB3 -0.05 0.04 0.24 -0.04 1.64 1.84 2uweE1 LEU 66 HG -0.02 -0.15 -0.23 -0.04 1.64 1.19 2uweE1 LEU 66 HD13 -0.09 0.05 -0.14 -0.04 0.93 0.71 2uweE1 LEU 66 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.49 2uweE1 HIS 67 H 0.17 0.66 0.28 -0.55 8.41 8.98 2uweE1 HIS 67 HA 0.03 0.18 0.94 -0.75 4.63 5.03 2uweE1 HIS 67 HB2 -0.01 -0.04 0.22 -0.04 3.26 3.40 2uweE1 HIS 67 HB3 0.01 -0.11 0.10 -0.04 3.20 3.16 2uweE1 HIS 67 HD2 -0.00 0.11 -0.11 -0.04 6.97 6.92 2uweE1 HIS 67 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.70 2uweE1 LYS 68 H 0.04 0.31 0.03 -0.55 8.42 8.24 2uweE1 LYS 68 HA 0.11 0.09 0.36 -0.75 4.32 4.13 2uweE1 LYS 68 HB2 0.01 -0.01 0.10 -0.04 1.87 1.94 2uweE1 LYS 68 HB3 0.02 0.05 0.03 -0.04 1.79 1.84 2uweE1 LYS 68 HG2 -0.01 0.03 0.02 -0.04 1.46 1.45 2uweE1 LYS 68 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.37 2uweE1 LYS 68 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2uweE1 LYS 68 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2uweE1 LYS 68 HE2 -0.20 0.06 0.01 -0.04 2.99 2.82 2uweE1 LYS 68 HE3 -0.11 0.05 -0.01 -0.04 2.99 2.88 2uweE1 SER 69 H 0.05 0.05 -0.18 -0.55 8.46 7.84 2uweE1 SER 69 HA 0.00 0.12 0.40 -0.75 4.49 4.26 2uweE1 SER 69 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2uweE1 SER 69 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 2uweE1 SER 70 H 0.02 0.08 -0.18 -0.55 8.46 7.83 2uweE1 SER 70 HA -0.05 0.23 0.84 -0.75 4.49 4.75 2uweE1 SER 70 HB2 -0.03 0.02 0.11 -0.04 3.95 4.02 2uweE1 SER 70 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2uweE1 SER 71 H -0.08 0.09 -0.32 -0.55 8.46 7.60 2uweE1 SER 71 HA -0.42 0.01 0.31 -0.75 4.49 3.64 2uweE1 SER 71 HB2 -0.41 0.11 0.10 -0.04 3.95 3.70 2uweE1 SER 71 HB3 -1.45 -0.06 0.24 -0.04 3.93 2.62 2uweE1 SER 72 H 0.03 0.41 0.15 -0.55 8.46 8.50 2uweE1 SER 72 HA -0.01 0.35 1.09 -0.75 4.49 5.16 2uweE1 SER 72 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.88 2uweE1 SER 72 HB3 -0.76 -0.06 0.07 -0.04 3.93 3.14 2uweE1 PHE 73 H 0.14 0.64 0.22 -0.55 8.34 8.78 2uweE1 PHE 73 HA 0.08 0.28 0.49 -0.75 4.62 4.72 2uweE1 PHE 73 HB2 0.11 0.00 -0.28 -0.04 3.15 2.94 2uweE1 PHE 73 HB3 0.12 -0.04 -0.01 -0.04 3.06 3.08 2uweE1 PHE 73 HD2 -0.05 0.01 -0.30 -0.04 7.28 6.90 2uweE1 PHE 73 HE2 0.07 0.11 -0.39 -0.04 7.38 7.13 2uweE1 PHE 73 HZ 0.08 0.06 -0.57 -0.04 7.32 6.85 2uweE1 HIS 74 H -0.16 0.14 0.04 -0.55 8.41 7.88 2uweE1 HIS 74 HA 0.24 0.09 0.50 -0.75 4.63 4.70 2uweE1 HIS 74 HB2 0.01 0.00 -0.00 -0.04 3.26 3.23 2uweE1 HIS 74 HB3 -0.00 0.08 -0.13 -0.04 3.20 3.10 2uweE1 HIS 74 HD2 0.03 0.04 -0.04 -0.04 6.97 6.96 2uweE1 HIS 74 HE1 0.07 0.08 -0.08 -0.04 7.75 7.77 2uweE1 LEU 75 H -0.22 0.51 0.29 -0.55 8.37 8.41 2uweE1 LEU 75 HA -0.67 0.16 0.67 -0.75 4.35 3.75 2uweE1 LEU 75 HB2 -2.82 0.02 0.01 -0.04 1.64 -1.19 2uweE1 LEU 75 HB3 -1.14 -0.08 0.11 -0.04 1.64 0.49 2uweE1 LEU 75 HG -0.51 0.02 -0.31 -0.04 1.64 0.81 2uweE1 LEU 75 HD13 -0.76 0.01 -0.17 -0.04 0.93 -0.03 2uweE1 LEU 75 HD23 -1.29 -0.01 -0.13 -0.04 0.89 -0.58 2uweE1 GLN 76 H -0.39 0.65 0.35 -0.55 8.47 8.54 2uweE1 GLN 76 HA -0.20 0.34 0.86 -0.75 4.36 4.60 2uweE1 GLN 76 HB2 -0.79 0.06 0.01 -0.04 2.15 1.39 2uweE1 GLN 76 HB3 -0.29 -0.03 -0.01 -0.04 2.02 1.65 2uweE1 GLN 76 HG2 -0.12 0.08 -0.15 -0.04 2.40 2.18 2uweE1 GLN 76 HG3 -0.15 0.03 -0.40 -0.04 2.39 1.83 2uweE1 GLN 76 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.86 2uweE1 GLN 76 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.64 2uweE1 LYS 77 H -0.13 0.51 0.24 -0.55 8.42 8.48 2uweE1 LYS 77 HA -0.06 0.23 0.41 -0.75 4.32 4.14 2uweE1 LYS 77 HB2 -0.63 0.08 -0.22 -0.04 1.87 1.06 2uweE1 LYS 77 HB3 -0.33 -0.10 -0.13 -0.04 1.79 1.19 2uweE1 LYS 77 HG2 -0.27 -0.18 -0.23 -0.04 1.46 0.74 2uweE1 LYS 77 HG3 -0.36 0.16 -0.27 -0.04 1.46 0.95 2uweE1 LYS 77 HD2 -1.70 0.03 -0.13 -0.04 1.69 -0.16 2uweE1 LYS 77 HD3 -0.65 -0.06 -0.18 -0.04 1.68 0.75 2uweE1 LYS 77 HE2 -0.23 0.28 -0.02 -0.04 2.99 2.97 2uweE1 LYS 77 HE3 -0.30 -0.06 0.02 -0.04 2.99 2.62 2uweE1 SER 78 H -0.04 0.22 0.09 -0.55 8.46 8.18 2uweE1 SER 78 HA -0.01 0.10 0.43 -0.75 4.49 4.25 2uweE1 SER 78 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.97 2uweE1 SER 78 HB3 -0.03 0.04 -0.02 -0.04 3.93 3.88 2uweE1 SER 79 H -0.10 0.09 -0.16 -0.55 8.46 7.74 2uweE1 SER 79 HA -0.05 0.27 0.46 -0.75 4.49 4.41 2uweE1 SER 79 HB2 -0.04 0.07 -0.21 -0.04 3.95 3.72 2uweE1 SER 79 HB3 -0.06 -0.08 0.03 -0.04 3.93 3.78 2uweE1 ALA 80 H -0.06 0.71 -0.05 -0.55 8.40 8.45 2uweE1 ALA 80 HA -0.10 0.01 0.42 -0.75 4.34 3.92 2uweE1 ALA 80 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.30 2uweE1 GLN 81 H -0.02 0.17 0.18 -0.55 8.47 8.26 2uweE1 GLN 81 HA -0.00 0.19 0.81 -0.75 4.36 4.60 2uweE1 GLN 81 HB2 0.01 -0.12 0.10 -0.04 2.15 2.11 2uweE1 GLN 81 HB3 -0.01 0.12 0.05 -0.04 2.02 2.14 2uweE1 GLN 81 HG2 -0.03 0.04 0.08 -0.04 2.40 2.45 2uweE1 GLN 81 HG3 0.04 -0.08 -0.01 -0.04 2.39 2.29 2uweE1 GLN 81 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 2uweE1 GLN 81 HE22 -0.00 -0.05 0.00 -0.04 7.69 7.60 2uweE1 LEU 82 H 0.02 0.19 0.10 -0.55 8.37 8.13 2uweE1 LEU 82 HA 0.04 0.16 0.29 -0.75 4.35 4.08 2uweE1 LEU 82 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 2uweE1 LEU 82 HB3 0.03 0.07 -0.04 -0.04 1.64 1.65 2uweE1 LEU 82 HG 0.02 0.23 -0.01 -0.04 1.64 1.83 2uweE1 LEU 82 HD13 0.00 -0.03 -0.24 -0.04 0.93 0.62 2uweE1 LEU 82 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2uweE1 SER 83 H 0.05 0.02 -0.24 -0.55 8.46 7.75 2uweE1 SER 83 HA 0.09 0.16 0.52 -0.75 4.49 4.51 2uweE1 SER 83 HB2 0.07 0.07 0.05 -0.04 3.95 4.10 2uweE1 SER 83 HB3 0.04 -0.01 0.06 -0.04 3.93 3.99 2uweE1 ASP 84 H 0.13 0.27 -0.39 -0.55 8.40 7.86 2uweE1 ASP 84 HA 0.36 0.09 0.40 -0.75 4.63 4.72 2uweE1 ASP 84 HB2 0.14 0.19 0.06 -0.04 2.71 3.06 2uweE1 ASP 84 HB3 0.37 -0.01 0.03 -0.04 2.70 3.05 2uweE1 SER 85 H 0.14 0.25 -0.52 -0.55 8.46 7.78 2uweE1 SER 85 HA 0.13 0.06 0.48 -0.75 4.49 4.40 2uweE1 SER 85 HB2 0.09 0.08 0.24 -0.04 3.95 4.32 2uweE1 SER 85 HB3 0.07 0.03 0.15 -0.04 3.93 4.14 2uweE1 ALA 86 H 0.14 0.28 0.44 -0.55 8.40 8.71 2uweE1 ALA 86 HA -0.13 0.02 0.62 -0.75 4.34 4.09 2uweE1 ALA 86 HB3 -0.75 0.04 -0.20 -0.04 1.41 0.46 2uweE1 LEU 87 H -0.26 0.75 0.33 -0.55 8.37 8.64 2uweE1 LEU 87 HA -0.06 0.15 0.95 -0.75 4.35 4.64 2uweE1 LEU 87 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.55 2uweE1 LEU 87 HB3 -0.11 0.04 0.18 -0.04 1.64 1.72 2uweE1 LEU 87 HG -0.46 -0.04 -0.32 -0.04 1.64 0.78 2uweE1 LEU 87 HD13 -0.14 0.02 -0.26 -0.04 0.93 0.51 2uweE1 LEU 87 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 2uweE1 TYR 88 H 0.10 0.56 0.24 -0.55 8.29 8.64 2uweE1 TYR 88 HA 0.11 0.28 1.14 -0.75 4.56 5.33 2uweE1 TYR 88 HB2 0.09 0.03 0.17 -0.04 3.06 3.31 2uweE1 TYR 88 HB3 0.27 -0.01 -0.03 -0.04 2.98 3.17 2uweE1 TYR 88 HD2 -0.16 0.08 -0.08 -0.04 7.15 6.95 2uweE1 TYR 88 HE2 -0.43 0.01 -0.03 -0.04 6.85 6.36 2uweE1 TYR 89 H 0.46 0.85 0.31 -0.55 8.29 9.37 2uweE1 TYR 89 HA 0.16 0.05 0.93 -0.75 4.56 4.95 2uweE1 TYR 89 HB2 0.29 -0.05 0.07 -0.04 3.06 3.33 2uweE1 TYR 89 HB3 0.39 0.03 -0.12 -0.04 2.98 3.24 2uweE1 TYR 89 HD2 0.07 0.01 -0.19 -0.04 7.15 7.00 2uweE1 TYR 89 HE2 -0.05 0.08 -0.16 -0.04 6.85 6.68 2uweE1 CYS 90 H -0.16 0.09 0.18 -0.55 8.50 8.06 2uweE1 CYS 90 HA -1.04 0.27 0.97 -0.75 4.58 4.03 2uweE1 CYS 90 HB2 -1.60 0.02 0.06 -0.04 2.97 1.41 2uweE1 CYS 90 HB3 -0.37 -0.09 0.08 -0.04 2.97 2.55 2uweE1 ALA 91 H -0.21 0.63 0.35 -0.55 8.40 8.62 2uweE1 ALA 91 HA -0.21 0.30 0.97 -0.75 4.34 4.64 2uweE1 ALA 91 HB3 -0.50 -0.03 -0.21 -0.04 1.41 0.64 2uweE1 LEU 92 H -0.15 0.79 0.27 -0.55 8.37 8.73 2uweE1 LEU 92 HA -0.09 0.19 0.96 -0.75 4.35 4.66 2uweE1 LEU 92 HB2 -0.09 0.01 -0.10 -0.04 1.64 1.42 2uweE1 LEU 92 HB3 -0.06 0.00 0.10 -0.04 1.64 1.64 2uweE1 LEU 92 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 2uweE1 LEU 92 HD13 -0.28 0.01 -0.10 -0.04 0.93 0.52 2uweE1 LEU 92 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.73 2uweE1 PHE 93 H 0.21 0.66 0.29 -0.55 8.34 8.96 2uweE1 PHE 93 HA -0.02 0.22 0.85 -0.75 4.62 4.92 2uweE1 PHE 93 HB2 0.26 -0.04 -0.04 -0.04 3.15 3.29 2uweE1 PHE 93 HB3 0.29 0.02 0.17 -0.04 3.06 3.50 2uweE1 PHE 93 HD2 0.01 -0.01 -0.22 -0.04 7.28 7.02 2uweE1 PHE 93 HE2 -0.04 -0.00 -0.19 -0.04 7.38 7.10 2uweE1 PHE 93 HZ -0.06 -0.00 -0.10 -0.04 7.32 7.13 2uweE1 LEU 96 H -0.18 0.75 0.34 -0.55 8.37 8.73 2uweE1 LEU 96 HA -0.10 0.05 0.90 -0.75 4.35 4.44 2uweE1 LEU 96 HB2 -0.09 0.07 0.17 -0.04 1.64 1.75 2uweE1 LEU 96 HB3 -0.04 -0.11 0.03 -0.04 1.64 1.48 2uweE1 LEU 96 HG -0.04 0.10 -0.10 -0.04 1.64 1.56 2uweE1 LEU 96 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2uweE1 LEU 96 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.72 2uweE1 ALA 97 H -0.17 0.07 0.14 -0.55 8.40 7.89 2uweE1 ALA 97 HA -0.24 0.41 0.52 -0.75 4.34 4.27 2uweE1 ALA 97 HB3 -0.51 0.00 -0.05 -0.04 1.41 0.81 2uweE1 SER 98 H -0.05 -0.05 0.13 -0.55 8.46 7.94 2uweE1 SER 98 HA -0.10 0.20 0.67 -0.75 4.49 4.51 2uweE1 SER 98 HB2 -0.06 -0.10 0.18 -0.04 3.95 3.93 2uweE1 SER 98 HB3 -0.48 0.06 0.01 -0.04 3.93 3.48 2uweE1 SER 99 H -0.03 -0.01 0.08 -0.55 8.46 7.96 2uweE1 SER 99 HA -0.07 0.26 0.84 -0.75 4.49 4.76 2uweE1 SER 99 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2uweE1 SER 99 HB3 -0.08 -0.02 -0.01 -0.04 3.93 3.79 2uweE1 SER 100 H -0.03 -0.04 -0.16 -0.55 8.46 7.69 2uweE1 SER 100 HA 0.03 0.21 0.82 -0.75 4.49 4.80 2uweE1 SER 100 HB2 0.04 0.03 0.03 -0.04 3.95 4.02 2uweE1 SER 100 HB3 0.03 0.00 -0.14 -0.04 3.93 3.79 2uweE1 PHE 101 H 0.17 0.09 0.06 -0.55 8.34 8.12 2uweE1 PHE 101 HA -0.05 0.02 0.34 -0.75 4.62 4.18 2uweE1 PHE 101 HB2 -0.02 -0.03 0.11 -0.04 3.15 3.17 2uweE1 PHE 101 HB3 -0.03 0.03 0.01 -0.04 3.06 3.03 2uweE1 PHE 101 HD2 -0.01 0.10 -0.12 -0.04 7.28 7.21 2uweE1 PHE 101 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 2uweE1 PHE 101 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 2uweE1 SER 102 H -0.39 0.05 0.18 -0.55 8.46 7.74 2uweE1 SER 102 HA -0.35 0.18 0.43 -0.75 4.49 4.00 2uweE1 SER 102 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.00 2uweE1 SER 102 HB3 0.20 -0.02 -0.03 -0.04 3.93 4.05 2uweE1 LYS 103 H -0.23 0.56 0.35 -0.55 8.42 8.55 2uweE1 LYS 103 HA 0.11 0.06 0.53 -0.75 4.32 4.26 2uweE1 LYS 103 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 2uweE1 LYS 103 HB3 0.06 0.09 -0.05 -0.04 1.79 1.85 2uweE1 LYS 103 HG2 -0.01 0.09 0.03 -0.04 1.46 1.52 2uweE1 LYS 103 HG3 -0.03 -0.10 -0.14 -0.04 1.46 1.15 2uweE1 LYS 103 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 2uweE1 LYS 103 HD3 0.01 0.05 -0.09 -0.04 1.68 1.62 2uweE1 LYS 103 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2uweE1 LYS 103 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 2uweE1 LEU 104 H 0.06 0.15 0.11 -0.55 8.37 8.15 2uweE1 LEU 104 HA 0.00 0.20 0.80 -0.75 4.35 4.60 2uweE1 LEU 104 HB2 -0.17 -0.01 0.09 -0.04 1.64 1.51 2uweE1 LEU 104 HB3 -0.84 -0.01 -0.16 -0.04 1.64 0.58 2uweE1 LEU 104 HG -0.01 -0.03 -0.15 -0.04 1.64 1.41 2uweE1 LEU 104 HD13 -0.27 0.00 -0.11 -0.04 0.93 0.51 2uweE1 LEU 104 HD23 -0.25 0.00 -0.24 -0.04 0.89 0.37 2uweE1 VAL 105 H -0.13 0.91 0.30 -0.55 8.24 8.78 2uweE1 VAL 105 HA -0.03 0.15 0.95 -0.75 4.13 4.44 2uweE1 VAL 105 HB -0.05 -0.07 0.20 -0.04 2.12 2.16 2uweE1 VAL 105 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 2uweE1 VAL 105 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 2uweE1 PHE 106 H 0.14 0.19 0.08 -0.55 8.34 8.19 2uweE1 PHE 106 HA -0.04 0.10 0.70 -0.75 4.62 4.63 2uweE1 PHE 106 HB2 -0.12 -0.00 0.08 -0.04 3.15 3.07 2uweE1 PHE 106 HB3 -0.07 0.13 0.02 -0.04 3.06 3.10 2uweE1 PHE 106 HD2 -0.17 0.03 -0.11 -0.04 7.28 6.99 2uweE1 PHE 106 HE2 -0.57 -0.01 -0.12 -0.04 7.38 6.64 2uweE1 PHE 106 HZ -0.89 -0.01 -0.13 -0.04 7.32 6.26 2uweE1 GLY 107 H 0.18 0.53 0.31 -0.55 8.43 8.91 2uweE1 GLY 107 HA2 0.10 0.19 0.71 -0.51 4.01 4.50 2uweE1 GLY 107 HA3 0.10 -0.08 0.37 -0.51 4.01 3.89 2uweE1 GLN 108 H 0.09 0.10 0.17 -0.55 8.47 8.28 2uweE1 GLN 108 HA 0.14 0.12 0.50 -0.75 4.36 4.36 2uweE1 GLN 108 HB2 0.05 -0.01 0.14 -0.04 2.15 2.29 2uweE1 GLN 108 HB3 0.05 0.04 0.13 -0.04 2.02 2.19 2uweE1 GLN 108 HG2 0.06 -0.02 0.11 -0.04 2.40 2.51 2uweE1 GLN 108 HG3 0.04 -0.01 0.08 -0.04 2.39 2.47 2uweE1 GLN 108 HE21 0.06 0.00 -0.01 -0.04 6.97 6.98 2uweE1 GLN 108 HE22 0.06 0.00 -0.02 -0.04 7.69 7.70 2uweE1 GLY 109 H 0.05 -0.13 -0.22 -0.55 8.43 7.58 2uweE1 GLY 109 HA2 -0.21 0.15 0.44 -0.51 4.01 3.87 2uweE1 GLY 109 HA3 -0.57 0.12 0.53 -0.51 4.01 3.58 2uweE1 THR 110 H 0.05 0.55 0.32 -0.55 8.28 8.65 2uweE1 THR 110 HA 0.03 0.30 0.96 -0.75 4.39 4.92 2uweE1 THR 110 HB 0.15 -0.10 0.15 -0.04 4.32 4.48 2uweE1 THR 110 HG23 0.05 0.03 -0.17 -0.04 1.22 1.08 2uweE1 SER 111 H 0.02 0.42 0.20 -0.55 8.46 8.56 2uweE1 SER 111 HA 0.04 0.10 0.81 -0.75 4.49 4.69 2uweE1 SER 111 HB2 0.02 -0.04 0.11 -0.04 3.95 4.01 2uweE1 SER 111 HB3 0.02 0.03 -0.04 -0.04 3.93 3.91 2uweE1 LEU 112 H 0.14 0.79 0.48 -0.55 8.37 9.23 2uweE1 LEU 112 HA 0.05 0.22 0.98 -0.75 4.35 4.85 2uweE1 LEU 112 HB2 0.05 -0.02 0.04 -0.04 1.64 1.67 2uweE1 LEU 112 HB3 0.29 0.00 0.27 -0.04 1.64 2.16 2uweE1 LEU 112 HG 0.08 -0.08 -0.34 -0.04 1.64 1.26 2uweE1 LEU 112 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 2uweE1 LEU 112 HD23 0.03 0.05 -0.12 -0.04 0.89 0.81 2uweE1 SER 113 H 0.04 0.82 0.29 -0.55 8.46 9.06 2uweE1 SER 113 HA 0.05 0.12 0.90 -0.75 4.49 4.81 2uweE1 SER 113 HB2 0.04 0.00 -0.12 -0.04 3.95 3.83 2uweE1 SER 113 HB3 0.03 -0.04 0.10 -0.04 3.93 3.98 2uweE1 VAL 114 H 0.06 0.17 0.03 -0.55 8.24 7.95 2uweE1 VAL 114 HA 0.02 0.37 0.86 -0.75 4.13 4.63 2uweE1 VAL 114 HB 0.05 -0.04 0.00 -0.04 2.12 2.09 2uweE1 VAL 114 HG13 0.02 -0.02 -0.55 -0.04 0.97 0.37 2uweE1 VAL 114 HG23 0.06 0.02 -0.26 -0.04 0.95 0.73 2uweE1 VAL 115 H 0.01 0.73 0.31 -0.55 8.24 8.74 2uweE1 VAL 115 HA 0.01 0.18 0.82 -0.75 4.13 4.38 2uweE1 VAL 115 HB 0.00 0.03 0.03 -0.04 2.12 2.15 2uweE1 VAL 115 HG13 0.02 0.02 -0.18 -0.04 0.97 0.80 2uweE1 VAL 115 HG23 0.01 0.03 -0.19 -0.04 0.95 0.76 2uweE1 PRO 116 HA -0.01 0.03 0.50 -0.51 4.44 4.44 2uweE1 PRO 116 HB2 -0.04 0.01 -0.17 -0.04 2.28 2.04 2uweE1 PRO 116 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 2uweE1 PRO 116 HG2 -0.05 0.03 -0.03 -0.04 2.03 1.93 2uweE1 PRO 116 HG3 -0.02 0.06 0.02 -0.04 2.03 2.04 2uweE1 PRO 116 HD2 -0.04 0.10 0.14 -0.04 3.68 3.84 2uweE1 PRO 116 HD3 -0.01 0.20 0.23 -0.04 3.65 4.02 2uweE1 ASN 117 H -0.01 0.15 0.13 -0.55 8.53 8.25 2uweE1 ASN 117 HA -0.01 0.10 0.77 -0.75 4.76 4.87 2uweE1 ASN 117 HB2 -0.01 0.08 0.12 -0.04 2.88 3.03 2uweE1 ASN 117 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.90 2uweE1 ASN 117 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 2uweE1 ASN 117 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 2uweE1 ILE 118 H -0.03 0.16 0.03 -0.55 8.25 7.86 2uweE1 ILE 118 HA -0.04 0.04 0.48 -0.75 4.18 3.91 2uweE1 ILE 118 HB -0.04 -0.11 0.13 -0.04 1.89 1.83 2uweE1 ILE 118 HG12 -0.07 -0.00 0.01 -0.04 1.49 1.39 2uweE1 ILE 118 HG13 -0.14 0.23 0.03 -0.04 1.21 1.29 2uweE1 ILE 118 HG23 -0.06 0.03 -0.28 -0.04 0.93 0.58 2uweE1 ILE 118 HD13 -0.09 0.03 -0.16 -0.04 0.88 0.62 2uweE1 GLN 119 H -0.02 0.13 0.19 -0.55 8.47 8.22 2uweE1 GLN 119 HA -0.01 0.09 0.31 -0.75 4.36 4.00 2uweE1 GLN 119 HB2 -0.01 0.04 0.13 -0.04 2.15 2.26 2uweE1 GLN 119 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 2uweE1 GLN 119 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2uweE1 GLN 119 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2uweE1 GLN 119 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2uweE1 GLN 119 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2uweE1 ASN 120 H -0.02 0.04 -0.11 -0.55 8.53 7.89 2uweE1 ASN 120 HA -0.00 0.25 0.83 -0.75 4.76 5.08 2uweE1 ASN 120 HB2 -0.01 -0.05 0.13 -0.04 2.88 2.91 2uweE1 ASN 120 HB3 -0.00 0.05 0.07 -0.04 2.79 2.87 2uweE1 ASN 120 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 2uweE1 ASN 120 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 2uweE1 PRO 121 HA -0.02 0.08 0.35 -0.51 4.44 4.33 2uweE1 PRO 121 HB2 0.02 0.01 0.02 -0.04 2.28 2.30 2uweE1 PRO 121 HB3 0.01 -0.09 -0.05 -0.04 2.02 1.85 2uweE1 PRO 121 HG2 0.01 -0.00 0.03 -0.04 2.03 2.03 2uweE1 PRO 121 HG3 -0.00 0.06 -0.08 -0.04 2.03 1.97 2uweE1 PRO 121 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 2uweE1 PRO 121 HD3 -0.00 0.26 -0.42 -0.04 3.65 3.45 2uweE1 GLU 122 H -0.01 0.53 0.25 -0.55 8.60 8.82 2uweE1 GLU 122 HA 0.02 0.13 0.75 -0.75 4.29 4.44 2uweE1 GLU 122 HB2 0.01 -0.04 0.19 -0.04 2.09 2.22 2uweE1 GLU 122 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 2uweE1 GLU 122 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 2uweE1 GLU 122 HG3 0.01 0.13 -0.36 -0.04 2.34 2.08 2uweE1 PRO 123 HA 0.06 0.16 0.22 -0.51 4.44 4.36 2uweE1 PRO 123 HB2 0.15 0.00 0.02 -0.04 2.28 2.42 2uweE1 PRO 123 HB3 0.27 -0.03 0.02 -0.04 2.02 2.24 2uweE1 PRO 123 HG2 0.10 0.02 0.04 -0.04 2.03 2.14 2uweE1 PRO 123 HG3 0.11 -0.11 0.07 -0.04 2.03 2.06 2uweE1 PRO 123 HD2 0.05 0.10 0.05 -0.04 3.68 3.84 2uweE1 PRO 123 HD3 0.04 0.09 -0.35 -0.04 3.65 3.40 2uweE1 ALA 124 H 0.07 0.42 0.33 -0.55 8.40 8.66 2uweE1 ALA 124 HA -0.07 0.04 0.67 -0.75 4.34 4.23 2uweE1 ALA 124 HB3 -0.26 0.03 -0.03 -0.04 1.41 1.11 2uweE1 VAL 125 H -0.16 0.17 0.17 -0.55 8.24 7.86 2uweE1 VAL 125 HA -0.01 0.31 1.10 -0.75 4.13 4.77 2uweE1 VAL 125 HB -0.02 -0.07 0.06 -0.04 2.12 2.05 2uweE1 VAL 125 HG13 0.18 0.04 -0.21 -0.04 0.97 0.95 2uweE1 VAL 125 HG23 -0.14 0.00 -0.07 -0.04 0.95 0.71 2uweE1 TYR 126 H 0.12 0.75 0.39 -0.55 8.29 9.00 2uweE1 TYR 126 HA 0.08 0.15 0.98 -0.75 4.56 5.02 2uweE1 TYR 126 HB2 0.09 -0.00 0.08 -0.04 3.06 3.19 2uweE1 TYR 126 HB3 0.07 0.04 0.02 -0.04 2.98 3.08 2uweE1 TYR 126 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 2uweE1 TYR 126 HE2 0.04 0.01 -0.06 -0.04 6.85 6.79 2uweE1 GLN 127 H 0.21 0.18 0.21 -0.55 8.47 8.52 2uweE1 GLN 127 HA 0.19 0.32 1.15 -0.75 4.36 5.28 2uweE1 GLN 127 HB2 0.10 -0.08 0.05 -0.04 2.15 2.18 2uweE1 GLN 127 HB3 0.09 -0.02 0.12 -0.04 2.02 2.17 2uweE1 GLN 127 HG2 0.10 0.07 -0.08 -0.04 2.40 2.44 2uweE1 GLN 127 HG3 0.13 0.01 -0.01 -0.04 2.39 2.48 2uweE1 GLN 127 HE21 -0.22 -0.01 -0.05 -0.04 6.97 6.65 2uweE1 GLN 127 HE22 -0.20 0.04 -0.07 -0.04 7.69 7.43 2uweE1 LEU 128 H 0.16 0.85 0.41 -0.55 8.37 9.25 2uweE1 LEU 128 HA 0.07 0.15 0.95 -0.75 4.35 4.77 2uweE1 LEU 128 HB2 0.10 -0.02 -0.04 -0.04 1.64 1.64 2uweE1 LEU 128 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 2uweE1 LEU 128 HG 0.14 0.02 -0.19 -0.04 1.64 1.58 2uweE1 LEU 128 HD13 0.06 0.00 -0.09 -0.04 0.93 0.86 2uweE1 LEU 128 HD23 0.09 -0.01 -0.37 -0.04 0.89 0.56 2uweE1 LYS 129 H 0.05 0.18 0.19 -0.55 8.42 8.27 2uweE1 LYS 129 HA 0.07 0.27 1.06 -0.75 4.32 4.97 2uweE1 LYS 129 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 2uweE1 LYS 129 HB3 0.03 0.09 -0.02 -0.04 1.79 1.85 2uweE1 LYS 129 HG2 0.04 0.04 -0.17 -0.04 1.46 1.33 2uweE1 LYS 129 HG3 0.04 -0.05 -0.17 -0.04 1.46 1.24 2uweE1 LYS 129 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2uweE1 LYS 129 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2uweE1 LYS 129 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2uweE1 LYS 129 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2uweE1 ASP 132 H 0.05 0.64 0.23 -0.55 8.40 8.77 2uweE1 ASP 132 HA 0.01 0.17 0.89 -0.75 4.63 4.95 2uweE1 ASP 132 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2uweE1 ASP 132 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 2uweE1 PRO 133 HA 0.01 0.11 0.34 -0.51 4.44 4.40 2uweE1 PRO 133 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2uweE1 PRO 133 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2uweE1 PRO 133 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2uweE1 PRO 133 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2uweE1 PRO 133 HD2 0.00 0.04 0.20 -0.04 3.68 3.89 2uweE1 PRO 133 HD3 0.01 0.41 0.34 -0.04 3.65 4.37 2uweE1 ARG 134 H 0.01 0.05 -0.23 -0.55 8.46 7.73 2uweE1 ARG 134 HA 0.01 0.13 0.53 -0.75 4.34 4.25 2uweE1 ARG 134 HB2 0.00 0.02 -0.08 -0.04 1.90 1.80 2uweE1 ARG 134 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 2uweE1 ARG 134 HG2 0.00 -0.07 0.05 -0.04 1.67 1.60 2uweE1 ARG 134 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 2uweE1 ARG 134 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 2uweE1 ARG 134 HD3 0.00 0.01 -0.09 -0.04 3.22 3.11 2uweE1 SER 135 H 0.01 0.21 -0.26 -0.55 8.46 7.87 2uweE1 SER 135 HA 0.01 0.16 0.91 -0.75 4.49 4.81 2uweE1 SER 135 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2uweE1 SER 135 HB3 0.03 0.08 -0.03 -0.04 3.93 3.97 2uweE1 GLN 136 H 0.02 0.14 0.12 -0.55 8.47 8.20 2uweE1 GLN 136 HA 0.02 0.08 0.65 -0.75 4.36 4.36 2uweE1 GLN 136 HB2 0.02 0.02 0.11 -0.04 2.15 2.25 2uweE1 GLN 136 HB3 0.02 0.00 0.13 -0.04 2.02 2.14 2uweE1 GLN 136 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 2uweE1 GLN 136 HG3 0.02 0.02 -0.08 -0.04 2.39 2.31 2uweE1 GLN 136 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2uweE1 GLN 136 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2uweE1 ASP 137 H 0.03 0.16 0.17 -0.55 8.40 8.21 2uweE1 ASP 137 HA 0.03 0.00 0.28 -0.75 4.63 4.19 2uweE1 ASP 137 HB2 0.02 -0.04 0.02 -0.04 2.71 2.67 2uweE1 ASP 137 HB3 0.04 0.08 -0.30 -0.04 2.70 2.47 2uweE1 SER 138 H 0.05 0.22 -0.34 -0.55 8.46 7.84 2uweE1 SER 138 HA 0.13 0.18 0.88 -0.75 4.49 4.93 2uweE1 SER 138 HB2 0.05 0.03 -0.08 -0.04 3.95 3.91 2uweE1 SER 138 HB3 0.05 -0.04 0.14 -0.04 3.93 4.03 2uweE1 THR 139 H 0.28 0.25 0.21 -0.55 8.28 8.47 2uweE1 THR 139 HA 0.15 0.25 1.11 -0.75 4.39 5.15 2uweE1 THR 139 HB 0.17 -0.04 0.05 -0.04 4.32 4.47 2uweE1 THR 139 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.96 2uweE1 LEU 140 H 0.23 0.41 0.37 -0.55 8.37 8.84 2uweE1 LEU 140 HA 0.32 0.16 0.95 -0.75 4.35 5.02 2uweE1 LEU 140 HB2 0.14 0.00 -0.31 -0.04 1.64 1.44 2uweE1 LEU 140 HB3 0.16 -0.06 -0.00 -0.04 1.64 1.70 2uweE1 LEU 140 HG 0.29 0.14 0.04 -0.04 1.64 2.06 2uweE1 LEU 140 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2uweE1 LEU 140 HD23 0.12 -0.03 -0.16 -0.04 0.89 0.78 2uweE1 CYS 141 H 0.32 0.71 0.43 -0.55 8.50 9.41 2uweE1 CYS 141 HA 0.30 0.30 1.26 -0.75 4.58 5.68 2uweE1 CYS 141 HB2 0.32 -0.03 0.14 -0.04 2.97 3.37 2uweE1 CYS 141 HB3 0.43 0.01 0.08 -0.04 2.97 3.45 2uweE1 LEU 142 H 0.29 0.77 0.40 -0.55 8.37 9.29 2uweE1 LEU 142 HA 0.27 0.27 1.11 -0.75 4.35 5.24 2uweE1 LEU 142 HB2 0.21 -0.00 -0.10 -0.04 1.64 1.70 2uweE1 LEU 142 HB3 0.26 -0.04 0.11 -0.04 1.64 1.93 2uweE1 LEU 142 HG 0.20 0.00 -0.34 -0.04 1.64 1.46 2uweE1 LEU 142 HD13 0.13 0.03 -0.10 -0.04 0.93 0.95 2uweE1 LEU 142 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.89 2uweE1 PHE 143 H -0.10 0.68 0.35 -0.55 8.34 8.71 2uweE1 PHE 143 HA -0.29 0.20 1.00 -0.75 4.62 4.78 2uweE1 PHE 143 HB2 -2.32 -0.02 0.06 -0.04 3.15 0.82 2uweE1 PHE 143 HB3 -1.01 -0.03 0.20 -0.04 3.06 2.19 2uweE1 PHE 143 HD2 -0.52 0.05 -0.07 -0.04 7.28 6.70 2uweE1 PHE 143 HE2 -0.45 -0.01 -0.12 -0.04 7.38 6.76 2uweE1 PHE 143 HZ -0.23 -0.03 -0.07 -0.04 7.32 6.95 2uweE1 THR 144 H 0.02 0.61 0.38 -0.55 8.28 8.74 2uweE1 THR 144 HA -0.08 0.31 1.10 -0.75 4.39 4.96 2uweE1 THR 144 HB 0.08 -0.04 -0.21 -0.04 4.32 4.12 2uweE1 THR 144 HG23 0.22 0.03 -0.06 -0.04 1.22 1.37 2uweE1 ASP 145 H -0.27 0.43 0.28 -0.55 8.40 8.29 2uweE1 ASP 145 HA -0.21 0.00 0.42 -0.75 4.63 4.08 2uweE1 ASP 145 HB2 -0.01 0.33 -0.11 -0.04 2.71 2.88 2uweE1 ASP 145 HB3 -0.04 -0.10 0.22 -0.04 2.70 2.74 2uweE1 PHE 146 H -0.77 0.10 -0.24 -0.55 8.34 6.88 2uweE1 PHE 146 HA -0.12 0.14 0.69 -0.75 4.62 4.57 2uweE1 PHE 146 HB2 -0.15 -0.04 0.07 -0.04 3.15 2.99 2uweE1 PHE 146 HB3 -0.51 0.01 -0.06 -0.04 3.06 2.46 2uweE1 PHE 146 HD2 -0.69 0.15 -0.33 -0.04 7.28 6.37 2uweE1 PHE 146 HE2 -0.29 0.15 -0.26 -0.04 7.38 6.94 2uweE1 PHE 146 HZ -0.11 -0.02 -0.30 -0.04 7.32 6.84 2uweE1 ASP 147 H 0.16 0.11 0.13 -0.55 8.40 8.25 2uweE1 ASP 147 HA -0.01 0.12 0.54 -0.75 4.63 4.52 2uweE1 ASP 147 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 2uweE1 ASP 147 HB3 0.09 -0.08 0.07 -0.04 2.70 2.74 2uweE1 SER 148 H 0.00 0.14 0.20 -0.55 8.46 8.26 2uweE1 SER 148 HA 0.05 0.15 0.48 -0.75 4.49 4.41 2uweE1 SER 148 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2uweE1 SER 148 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2uweE1 GLN 149 H 0.06 -0.06 -0.34 -0.55 8.47 7.59 2uweE1 GLN 149 HA 0.04 0.21 0.58 -0.75 4.36 4.44 2uweE1 GLN 149 HB2 0.04 -0.04 0.00 -0.04 2.15 2.11 2uweE1 GLN 149 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 2uweE1 GLN 149 HG2 0.02 -0.10 -0.06 -0.04 2.40 2.23 2uweE1 GLN 149 HG3 0.02 0.03 -0.02 -0.04 2.39 2.38 2uweE1 GLN 149 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 2uweE1 GLN 149 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2uweE1 ILE 150 H 0.12 0.08 -0.28 -0.55 8.25 7.62 2uweE1 ILE 150 HA 0.06 0.10 0.59 -0.75 4.18 4.18 2uweE1 ILE 150 HB 0.06 0.05 0.03 -0.04 1.89 1.99 2uweE1 ILE 150 HG12 0.25 0.05 -0.01 -0.04 1.49 1.73 2uweE1 ILE 150 HG13 0.10 0.03 -0.33 -0.04 1.21 0.98 2uweE1 ILE 150 HG23 0.09 -0.03 -0.02 -0.04 0.93 0.92 2uweE1 ILE 150 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 2uweE1 ASN 151 H 0.04 0.10 0.11 -0.55 8.53 8.23 2uweE1 ASN 151 HA 0.05 0.15 0.73 -0.75 4.76 4.94 2uweE1 ASN 151 HB2 0.02 -0.07 0.06 -0.04 2.88 2.85 2uweE1 ASN 151 HB3 0.03 0.06 -0.06 -0.04 2.79 2.78 2uweE1 ASN 151 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2uweE1 ASN 151 HD22 0.02 -0.05 0.00 -0.04 7.74 7.67 2uweE1 VAL 152 H 0.06 0.14 0.11 -0.55 8.24 8.00 2uweE1 VAL 152 HA 0.05 0.18 0.72 -0.75 4.13 4.32 2uweE1 VAL 152 HB 0.10 -0.08 0.11 -0.04 2.12 2.21 2uweE1 VAL 152 HG13 0.21 0.07 -0.10 -0.04 0.97 1.11 2uweE1 VAL 152 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2uweE1 PRO 153 HA -0.00 -0.04 0.39 -0.51 4.44 4.27 2uweE1 PRO 153 HB2 -0.07 0.12 -0.09 -0.04 2.28 2.20 2uweE1 PRO 153 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 2uweE1 PRO 153 HG2 -0.04 0.04 -0.35 -0.04 2.03 1.64 2uweE1 PRO 153 HG3 -0.02 -0.08 -0.40 -0.04 2.03 1.49 2uweE1 PRO 153 HD2 0.14 0.06 0.10 -0.04 3.68 3.93 2uweE1 PRO 153 HD3 0.04 0.19 0.16 -0.04 3.65 4.00 2uweE1 LYS 154 H -0.02 0.06 0.14 -0.55 8.42 8.03 2uweE1 LYS 154 HA -0.03 0.22 0.82 -0.75 4.32 4.58 2uweE1 LYS 154 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 2uweE1 LYS 154 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 2uweE1 LYS 154 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 2uweE1 LYS 154 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2uweE1 LYS 154 HD2 0.01 0.16 -0.08 -0.04 1.69 1.74 2uweE1 LYS 154 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 2uweE1 LYS 154 HE2 0.02 -0.04 0.03 -0.04 2.99 2.95 2uweE1 LYS 154 HE3 -0.00 -0.07 0.10 -0.04 2.99 2.98 2uweE1 THR 155 H -0.06 0.11 0.16 -0.55 8.28 7.94 2uweE1 THR 155 HA -0.15 0.01 0.35 -0.75 4.39 3.85 2uweE1 THR 155 HB -0.18 0.25 0.16 -0.04 4.32 4.51 2uweE1 THR 155 HG23 -0.09 -0.02 0.21 -0.04 1.22 1.28 2uweE1 MET 156 H -0.12 0.06 0.24 -0.55 8.47 8.10 2uweE1 MET 156 HA -0.06 0.20 0.86 -0.75 4.52 4.76 2uweE1 MET 156 HB2 -0.06 -0.03 0.11 -0.04 2.15 2.14 2uweE1 MET 156 HB3 -0.06 0.08 0.05 -0.04 2.03 2.05 2uweE1 MET 156 HG2 -0.10 0.01 0.08 -0.04 2.63 2.58 2uweE1 MET 156 HG3 -0.09 -0.04 -0.15 -0.04 2.56 2.24 2uweE1 MET 156 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.96 2uweE1 GLU 157 H -0.15 0.03 0.16 -0.55 8.60 8.09 2uweE1 GLU 157 HA -0.10 0.18 0.86 -0.75 4.29 4.47 2uweE1 GLU 157 HB2 -0.18 -0.05 0.08 -0.04 2.09 1.90 2uweE1 GLU 157 HB3 -0.14 0.10 0.04 -0.04 1.99 1.94 2uweE1 GLU 157 HG2 -0.10 -0.05 -0.12 -0.04 2.34 2.03 2uweE1 GLU 157 HG3 -0.10 0.00 -0.02 -0.04 2.34 2.18 2uweE1 SER 158 H -0.10 0.14 0.17 -0.55 8.46 8.13 2uweE1 SER 158 HA -0.15 0.13 0.67 -0.75 4.49 4.39 2uweE1 SER 158 HB2 -0.05 0.01 0.05 -0.04 3.95 3.93 2uweE1 SER 158 HB3 -0.05 0.05 0.11 -0.04 3.93 4.00 2uweE1 GLY 159 H -0.31 0.20 0.08 -0.55 8.43 7.85 2uweE1 GLY 159 HA2 -0.23 0.04 0.33 -0.51 4.01 3.64 2uweE1 GLY 159 HA3 -0.22 0.10 0.63 -0.51 4.01 4.02 2uweE1 THR 160 H -0.53 0.23 -0.71 -0.55 8.28 6.73 2uweE1 THR 160 HA -0.69 0.25 1.05 -0.75 4.39 4.25 2uweE1 THR 160 HB -0.36 -0.04 0.04 -0.04 4.32 3.93 2uweE1 THR 160 HG23 -0.37 0.02 -0.12 -0.04 1.22 0.71 2uweE1 PHE 161 H -0.80 0.73 0.39 -0.55 8.34 8.10 2uweE1 PHE 161 HA -0.43 0.13 0.97 -0.75 4.62 4.55 2uweE1 PHE 161 HB2 -2.02 -0.04 0.03 -0.04 3.15 1.07 2uweE1 PHE 161 HB3 -0.67 0.02 -0.00 -0.04 3.06 2.37 2uweE1 PHE 161 HD2 -0.49 0.02 -0.10 -0.04 7.28 6.66 2uweE1 PHE 161 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 2uweE1 PHE 161 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 2uweE1 ILE 162 H -0.19 0.19 0.21 -0.55 8.25 7.90 2uweE1 ILE 162 HA -0.18 0.25 1.07 -0.75 4.18 4.57 2uweE1 ILE 162 HB -0.09 -0.03 0.05 -0.04 1.89 1.78 2uweE1 ILE 162 HG12 -0.35 -0.01 -0.20 -0.04 1.49 0.89 2uweE1 ILE 162 HG13 -0.27 -0.20 -0.42 -0.04 1.21 0.28 2uweE1 ILE 162 HG23 0.05 0.08 -0.10 -0.04 0.93 0.91 2uweE1 ILE 162 HD13 -0.23 0.01 -0.31 -0.04 0.88 0.30 2uweE1 THR 163 H 0.14 0.57 0.32 -0.55 8.28 8.76 2uweE1 THR 163 HA 0.09 0.06 0.72 -0.75 4.39 4.51 2uweE1 THR 163 HB 0.17 0.02 0.18 -0.04 4.32 4.65 2uweE1 THR 163 HG23 0.40 0.03 0.03 -0.04 1.22 1.63 2uweE1 ASP 164 H 0.10 0.05 0.18 -0.55 8.40 8.18 2uweE1 ASP 164 HA 0.10 0.12 0.64 -0.75 4.63 4.74 2uweE1 ASP 164 HB2 0.08 0.01 0.05 -0.04 2.71 2.80 2uweE1 ASP 164 HB3 0.08 0.02 0.12 -0.04 2.70 2.87 2uweE1 LYS 165 H 0.13 0.07 0.14 -0.55 8.42 8.20 2uweE1 LYS 165 HA 0.19 0.31 0.53 -0.75 4.32 4.60 2uweE1 LYS 165 HB2 0.22 -0.04 0.01 -0.04 1.87 2.02 2uweE1 LYS 165 HB3 0.30 -0.01 0.04 -0.04 1.79 2.08 2uweE1 LYS 165 HG2 0.13 -0.04 0.09 -0.04 1.46 1.60 2uweE1 LYS 165 HG3 0.10 -0.02 -0.08 -0.04 1.46 1.42 2uweE1 LYS 165 HD2 0.12 -0.05 -0.09 -0.04 1.69 1.63 2uweE1 LYS 165 HD3 0.28 0.06 -0.04 -0.04 1.68 1.94 2uweE1 LYS 165 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.03 2uweE1 LYS 165 HE3 0.07 -0.07 -0.05 -0.04 2.99 2.90 2uweE1 THR 166 H 0.08 0.58 0.46 -0.55 8.28 8.86 2uweE1 THR 166 HA 0.04 0.17 0.87 -0.75 4.39 4.71 2uweE1 THR 166 HB 0.03 0.00 0.08 -0.04 4.32 4.39 2uweE1 THR 166 HG23 0.07 0.03 -0.08 -0.04 1.22 1.20 2uweE1 VAL 167 H 0.00 0.18 0.16 -0.55 8.24 8.04 2uweE1 VAL 167 HA -0.07 0.24 0.93 -0.75 4.13 4.48 2uweE1 VAL 167 HB -0.01 0.00 0.11 -0.04 2.12 2.19 2uweE1 VAL 167 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2uweE1 VAL 167 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 2uweE1 LEU 168 H -0.06 0.69 0.32 -0.55 8.37 8.78 2uweE1 LEU 168 HA -0.01 0.14 0.91 -0.75 4.35 4.63 2uweE1 LEU 168 HB2 -0.02 0.03 -0.01 -0.04 1.64 1.60 2uweE1 LEU 168 HB3 -0.04 -0.01 0.18 -0.04 1.64 1.73 2uweE1 LEU 168 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2uweE1 LEU 168 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2uweE1 LEU 168 HD23 -0.02 -0.02 -0.27 -0.04 0.89 0.54 2uweE1 ASP 169 H -0.01 0.23 0.11 -0.55 8.40 8.18 2uweE1 ASP 169 HA -0.02 0.23 0.90 -0.75 4.63 4.99 2uweE1 ASP 169 HB2 -0.01 0.00 -0.10 -0.04 2.71 2.55 2uweE1 ASP 169 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 2uweE1 MET 170 H -0.02 0.52 0.11 -0.55 8.47 8.53 2uweE1 MET 170 HA -0.01 0.09 0.88 -0.75 4.52 4.73 2uweE1 MET 170 HB2 -0.02 0.11 0.20 -0.04 2.15 2.41 2uweE1 MET 170 HB3 -0.01 -0.12 0.06 -0.04 2.03 1.91 2uweE1 MET 170 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.59 2uweE1 MET 170 HG3 -0.02 0.03 -0.05 -0.04 2.56 2.48 2uweE1 MET 170 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.03 2uweE1 LYS 171 H -0.01 0.21 0.04 -0.55 8.42 8.11 2uweE1 LYS 171 HA -0.01 0.05 0.33 -0.75 4.32 3.94 2uweE1 LYS 171 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2uweE1 LYS 171 HB3 -0.01 0.00 0.03 -0.04 1.79 1.78 2uweE1 LYS 171 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 2uweE1 LYS 171 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 2uweE1 LYS 171 HD2 -0.01 -0.05 -0.20 -0.04 1.69 1.40 2uweE1 LYS 171 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2uweE1 LYS 171 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2uweE1 LYS 171 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2uweE1 ALA 172 H -0.01 -0.09 -0.61 -0.55 8.40 7.15 2uweE1 ALA 172 HA -0.01 0.01 0.54 -0.75 4.34 4.12 2uweE1 ALA 172 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2uweE1 MET 173 H -0.01 0.05 0.08 -0.55 8.47 8.04 2uweE1 MET 173 HA -0.01 -0.05 0.29 -0.75 4.52 3.99 2uweE1 MET 173 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.20 2uweE1 MET 173 HB3 -0.01 0.03 0.01 -0.04 2.03 2.02 2uweE1 MET 173 HG2 -0.01 0.00 0.07 -0.04 2.63 2.65 2uweE1 MET 173 HG3 -0.01 -0.00 0.12 -0.04 2.56 2.63 2uweE1 MET 173 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.09 2uweE1 ASP 174 H -0.01 0.02 0.12 -0.55 8.40 7.98 2uweE1 ASP 174 HA -0.01 -0.09 0.42 -0.75 4.63 4.19 2uweE1 ASP 174 HB2 -0.01 0.08 -0.04 -0.04 2.71 2.71 2uweE1 ASP 174 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 2uweE1 SER 175 H -0.02 0.12 0.03 -0.55 8.46 8.05 2uweE1 SER 175 HA -0.03 0.22 0.91 -0.75 4.49 4.84 2uweE1 SER 175 HB2 -0.02 -0.06 0.20 -0.04 3.95 4.03 2uweE1 SER 175 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 2uweE1 LYS 176 H -0.04 0.12 -0.01 -0.55 8.42 7.94 2uweE1 LYS 176 HA -0.04 0.28 0.79 -0.75 4.32 4.59 2uweE1 LYS 176 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 2uweE1 LYS 176 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.66 2uweE1 LYS 176 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.34 2uweE1 LYS 176 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2uweE1 LYS 176 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 2uweE1 LYS 176 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 2uweE1 LYS 176 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2uweE1 LYS 176 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2uweE1 SER 177 H -0.07 0.68 0.39 -0.55 8.46 8.92 2uweE1 SER 177 HA -0.16 0.14 1.03 -0.75 4.49 4.76 2uweE1 SER 177 HB2 -0.07 0.00 0.17 -0.04 3.95 4.02 2uweE1 SER 177 HB3 -0.10 0.00 0.03 -0.04 3.93 3.82 2uweE1 ASN 178 H -0.38 0.18 0.15 -0.55 8.53 7.94 2uweE1 ASN 178 HA -0.29 0.30 0.85 -0.75 4.76 4.88 2uweE1 ASN 178 HB2 -1.32 -0.03 0.06 -0.04 2.88 1.55 2uweE1 ASN 178 HB3 -1.19 0.03 -0.06 -0.04 2.79 1.53 2uweE1 ASN 178 HD21 -0.14 -0.10 -0.14 -0.04 7.03 6.60 2uweE1 ASN 178 HD22 -0.37 0.24 -0.43 -0.04 7.74 7.14 2uweE1 GLY 179 H -0.09 0.41 0.37 -0.55 8.43 8.57 2uweE1 GLY 179 HA2 0.07 0.34 0.99 -0.51 4.01 4.91 2uweE1 GLY 179 HA3 0.02 -0.02 0.28 -0.51 4.01 3.79 2uweE1 ALA 180 H 0.17 0.69 0.38 -0.55 8.40 9.09 2uweE1 ALA 180 HA 0.23 0.18 0.69 -0.75 4.34 4.68 2uweE1 ALA 180 HB3 0.26 0.02 -0.05 -0.04 1.41 1.61 2uweE1 ILE 181 H 0.31 0.19 0.19 -0.55 8.25 8.40 2uweE1 ILE 181 HA 0.43 0.33 1.12 -0.75 4.18 5.31 2uweE1 ILE 181 HB 0.37 -0.05 0.10 -0.04 1.89 2.27 2uweE1 ILE 181 HG12 0.21 0.04 -0.06 -0.04 1.49 1.63 2uweE1 ILE 181 HG13 0.22 -0.07 -0.42 -0.04 1.21 0.89 2uweE1 ILE 181 HG23 0.44 0.01 -0.11 -0.04 0.93 1.23 2uweE1 ILE 181 HD13 0.13 0.00 -0.09 -0.04 0.88 0.88 2uweE1 ALA 182 H 0.44 0.61 0.42 -0.55 8.40 9.33 2uweE1 ALA 182 HA -0.05 0.33 1.06 -0.75 4.34 4.93 2uweE1 ALA 182 HB3 -0.29 -0.01 0.02 -0.04 1.41 1.09 2uweE1 TRP 183 H -0.46 0.60 0.43 -0.55 7.97 8.00 2uweE1 TRP 183 HA -0.26 0.10 0.73 -0.75 4.62 4.43 2uweE1 TRP 183 HB2 -0.04 0.06 0.28 -0.04 3.23 3.48 2uweE1 TRP 183 HB3 0.02 0.02 -0.01 -0.04 3.23 3.23 2uweE1 TRP 183 HD1 0.14 0.11 -0.07 -0.04 7.22 7.36 2uweE1 TRP 183 HE1 0.05 -0.01 -0.07 -0.04 10.20 10.13 2uweE1 TRP 183 HE3 0.08 -0.09 -0.39 -0.04 7.59 7.16 2uweE1 TRP 183 HZ2 -0.15 -0.00 -0.07 -0.04 7.44 7.18 2uweE1 TRP 183 HZ3 0.08 -0.00 -0.16 -0.04 7.13 7.01 2uweE1 TRP 183 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.06 2uweE1 SER 184 H -0.07 0.29 0.27 -0.55 8.46 8.40 2uweE1 SER 184 HA -0.30 0.43 0.84 -0.75 4.49 4.70 2uweE1 SER 184 HB2 -0.29 -0.20 0.06 -0.04 3.95 3.48 2uweE1 SER 184 HB3 -0.48 0.07 -0.20 -0.04 3.93 3.28 2uweE1 ASN 185 H -0.13 0.06 0.07 -0.55 8.53 7.98 2uweE1 ASN 185 HA 0.06 0.22 0.77 -0.75 4.76 5.06 2uweE1 ASN 185 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.85 2uweE1 ASN 185 HB3 0.04 -0.01 0.19 -0.04 2.79 2.98 2uweE1 ASN 185 HD21 0.28 -0.00 -0.03 -0.04 7.03 7.24 2uweE1 ASN 185 HD22 0.08 -0.10 0.04 -0.04 7.74 7.71 2uweE1 GLN 186 H -0.02 0.00 -0.01 -0.55 8.47 7.90 2uweE1 GLN 186 HA 0.03 0.17 0.60 -0.75 4.36 4.41 2uweE1 GLN 186 HB2 0.06 -0.01 -0.08 -0.04 2.15 2.07 2uweE1 GLN 186 HB3 0.04 -0.03 -0.01 -0.04 2.02 1.98 2uweE1 GLN 186 HG2 -0.03 0.07 -0.05 -0.04 2.40 2.34 2uweE1 GLN 186 HG3 -0.08 -0.11 -0.06 -0.04 2.39 2.10 2uweE1 GLN 186 HE21 -0.06 0.00 -0.00 -0.04 6.97 6.87 2uweE1 GLN 186 HE22 -0.06 0.03 -0.00 -0.04 7.69 7.63 2uweE1 THR 187 H 0.05 0.09 0.10 -0.55 8.28 7.97 2uweE1 THR 187 HA 0.06 0.12 0.33 -0.75 4.39 4.14 2uweE1 THR 187 HB 0.03 -0.09 0.16 -0.04 4.32 4.38 2uweE1 THR 187 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2uweE1 SER 188 H 0.05 0.12 -0.03 -0.55 8.46 8.04 2uweE1 SER 188 HA -0.05 0.22 0.79 -0.75 4.49 4.69 2uweE1 SER 188 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 2uweE1 SER 188 HB3 -0.05 -0.00 -0.05 -0.04 3.93 3.78 2uweE1 PHE 189 H -0.34 0.29 -0.03 -0.55 8.34 7.72 2uweE1 PHE 189 HA -0.03 0.15 0.94 -0.75 4.62 4.93 2uweE1 PHE 189 HB2 -0.04 0.07 -0.09 -0.04 3.15 3.04 2uweE1 PHE 189 HB3 -0.03 -0.06 -0.18 -0.04 3.06 2.76 2uweE1 PHE 189 HD2 0.01 0.11 -0.29 -0.04 7.28 7.07 2uweE1 PHE 189 HE2 0.07 0.04 -0.11 -0.04 7.38 7.33 2uweE1 PHE 189 HZ 0.09 -0.00 -0.28 -0.04 7.32 7.09 2uweE1 THR 190 H 0.06 0.14 0.07 -0.55 8.28 7.99 2uweE1 THR 190 HA -0.04 0.13 0.46 -0.75 4.39 4.18 2uweE1 THR 190 HB 0.00 -0.15 0.09 -0.04 4.32 4.22 2uweE1 THR 190 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 2uweE1 CYS 191 H 0.03 0.14 0.14 -0.55 8.50 8.26 2uweE1 CYS 191 HA 0.12 0.23 0.75 -0.75 4.58 4.93 2uweE1 CYS 191 HB2 0.09 -0.00 -0.01 -0.04 2.97 3.01 2uweE1 CYS 191 HB3 0.19 0.03 -0.09 -0.04 2.97 3.06 2uweE1 GLN 192 H 0.02 0.03 0.01 -0.55 8.47 7.98 2uweE1 GLN 192 HA 0.01 0.18 0.40 -0.75 4.36 4.19 2uweE1 GLN 192 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 2uweE1 GLN 192 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.02 2uweE1 GLN 192 HG2 0.01 -0.08 0.02 -0.04 2.40 2.30 2uweE1 GLN 192 HG3 -0.00 0.05 0.02 -0.04 2.39 2.41 2uweE1 GLN 192 HE21 -0.03 0.02 0.05 -0.04 6.97 6.96 2uweE1 GLN 192 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 2uweE1 ASP 193 H -0.02 0.01 -0.25 -0.55 8.40 7.60 2uweE1 ASP 193 HA -0.05 0.21 0.51 -0.75 4.63 4.54 2uweE1 ASP 193 HB2 -0.03 -0.06 -0.03 -0.04 2.71 2.56 2uweE1 ASP 193 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 2uweE1 ILE 194 H -0.09 0.09 -0.51 -0.55 8.25 7.18 2uweE1 ILE 194 HA -0.18 0.17 0.54 -0.75 4.18 3.95 2uweE1 ILE 194 HB -0.44 0.03 -0.09 -0.04 1.89 1.35 2uweE1 ILE 194 HG12 -0.10 -0.03 -0.01 -0.04 1.49 1.31 2uweE1 ILE 194 HG13 -0.46 0.02 -0.07 -0.04 1.21 0.67 2uweE1 ILE 194 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.64 2uweE1 ILE 194 HD13 -0.36 -0.01 -0.08 -0.04 0.88 0.39 2uweE1 PHE 195 H -0.12 0.16 -0.26 -0.55 8.34 7.58 2uweE1 PHE 195 HA -0.18 0.21 0.63 -0.75 4.62 4.53 2uweE1 PHE 195 HB2 -0.48 0.03 0.01 -0.04 3.15 2.67 2uweE1 PHE 195 HB3 -0.78 -0.01 0.11 -0.04 3.06 2.34 2uweE1 PHE 195 HD2 -0.09 0.10 -0.04 -0.04 7.28 7.20 2uweE1 PHE 195 HE2 0.10 -0.04 -0.26 -0.04 7.38 7.15 2uweE1 PHE 195 HZ 0.15 0.03 -0.24 -0.04 7.32 7.22 2uweE1 LYS 196 H -0.10 0.11 -0.88 -0.55 8.42 7.00 2uweE1 LYS 196 HA -0.08 -0.01 0.51 -0.75 4.32 3.99 2uweE1 LYS 196 HB2 -0.06 -0.07 0.03 -0.04 1.87 1.72 2uweE1 LYS 196 HB3 -0.07 0.18 -0.00 -0.04 1.79 1.86 2uweE1 LYS 196 HG2 -0.04 0.15 -0.26 -0.04 1.46 1.27 2uweE1 LYS 196 HG3 -0.05 -0.08 0.01 -0.04 1.46 1.30 2uweE1 LYS 196 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2uweE1 LYS 196 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.51 2uweE1 LYS 196 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.80 2uweE1 LYS 196 HE3 -0.05 0.13 -0.01 -0.04 2.99 3.02 2uweE1 GLU 197 H -0.05 0.07 0.13 -0.55 8.60 8.20 2uweE1 GLU 197 HA -0.03 0.05 0.31 -0.75 4.29 3.87 2uweE1 GLU 197 HB2 -0.02 0.07 0.12 -0.04 2.09 2.22 2uweE1 GLU 197 HB3 -0.02 -0.04 0.13 -0.04 1.99 2.02 2uweE1 GLU 197 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.23 2uweE1 GLU 197 HG3 -0.01 0.00 -0.29 -0.04 2.34 2.00 2uweE1 THR 198 H -0.02 0.12 0.05 -0.55 8.28 7.88 2uweE1 THR 198 HA -0.03 0.04 0.18 -0.75 4.39 3.83 2uweE1 THR 198 HB -0.02 0.10 -0.09 -0.04 4.32 4.28 2uweE1 THR 198 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19